2-cyclododecylnaphthalene-1,4-dione

C22H28O2 — CID 142748981

IUPAC2-cyclododecylnaphthalene-1,4-dione
SMILESO=C1C=C(C2CCCCCCCCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C22H28O2/c23-21-16-20(22(24)19-15-11-10-14-18(19)21)17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-17H,1-9,12-13H2
InChIKeyCVLUEEMEJANJKQ-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.91
Rot. Bonds1

About 2-cyclododecylnaphthalene-1,4-dione

2-cyclododecylnaphthalene-1,4-dione (PubChem CID 142748981) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-cyclododecylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-cyclododecylnaphthalene-1,4-dione
PubChem CID142748981
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name2-cyclododecylnaphthalene-1,4-dione
SMILESO=C1C=C(C2CCCCCCCCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C22H28O2/c23-21-16-20(22(24)19-15-11-10-14-18(19)21)17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-17H,1-9,12-13H2
InChIKeyCVLUEEMEJANJKQ-UHFFFAOYSA-N
XLogP5.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-cyclohexyl-4-(3-cyclohexyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 59920429
2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione
CID 12624473
2-cycloheptyloxynaphthalene-1,4-dione
CID 177248669
4-[(3R)-oxan-3-yl]naphthalene-1,2-dione
CID 125479427
2-cyclooctyl-3-phenylnaphthalene-1,4-dione
CID 142748986
2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
CID 20756156
2-cyclopropyloxynaphthalene-1,4-dione
CID 139943522
3-cycloheptyl-1-benzothiophene 1,1-dioxide
CID 173079688
phenanthrene-9,10-dione
CID 6763
2-chloronaphthalene-1,4-dione
CID 12503870
2-methylnaphthalene-1,4-dione
CID 102070817
2-cyclooctyl-1,4-dihydroxyanthracene-9,10-dione
CID 142748984

Frequently Asked Questions

What is the IUPAC name of 2-cyclododecylnaphthalene-1,4-dione?
The IUPAC name of 2-cyclododecylnaphthalene-1,4-dione (CID 142748981) is 2-cyclododecylnaphthalene-1,4-dione.
What is the SMILES notation for 2-cyclododecylnaphthalene-1,4-dione?
The canonical SMILES for 2-cyclododecylnaphthalene-1,4-dione is O=C1C=C(C2CCCCCCCCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-cyclododecylnaphthalene-1,4-dione?
The InChIKey is CVLUEEMEJANJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c23-21-16-20(22(24)19-15-11-10-14-18(19)21)17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-17H,1-9,12-13H2.
What are the key properties of 2-cyclododecylnaphthalene-1,4-dione?
2-cyclododecylnaphthalene-1,4-dione has a molecular weight of 324.46 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclododecylnaphthalene-1,4-dione is sourced from PubChem (CID 142748981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).